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Np3GaFe5

Alexandria ALEX

Alex-ID: agm072575995 · 空间群: P1 (#1)

基础信息

化学式
Np3GaFe5
Alex-ID
agm072575995
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
138.63
ų
晶胞参数 a
4.2734
Å
晶胞参数 b
5.1471
Å
晶胞参数 c
6.4609
Å
α 角
82.98
°
β 角
81.74
°
γ 角
82.39
°

组成

元素组成(原子分数)
组成信息
化学式
Np3GaFe5
Np
3.00 · 33.3%
Ga
1.00 · 11.1%
Fe
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1510
eV/atom
形成能
0.0735
eV/atom
校正后总能量
-83.5036
eV
原始总能量
-83.5036
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
14.2534
总磁矩
2.9420
μB

其他信息

原型 ID

AB3C5_1203_spg1

分解产物

NpGa2Fe GaFe3 NpFe

计算时间

2024-09-24 09:28:16.695340

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072575995).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm072575995
data_agm072575995
_cell_length_a     4.27337
_cell_length_b     5.14713
_cell_length_c     6.46087
_cell_angle_alpha  82.98319
_cell_angle_beta   81.74051
_cell_angle_gamma  82.39118
_cell_volume       138.62547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.20327 0.88716 0.24832 1.00000
  Np2 Np 0.70365 0.70622 0.95175 1.00000
  Np3 Np 0.82699 0.46958 0.46487 1.00000
  Ga1 Ga 0.20512 0.06498 0.72040 1.00000
  Fe1 Fe 0.63310 0.18554 0.91844 1.00000
  Fe2 Fe 0.50684 0.27978 0.30791 1.00000
  Fe3 Fe 0.75404 0.91376 0.56644 1.00000
  Fe4 Fe 0.26332 0.56407 0.66980 1.00000
  Fe5 Fe 0.07204 0.37426 0.04178 1.00000
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